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Sr4Ce2SbPdO12

Alexandria ALEX

Alex-ID: agm011236697 · Space group: P-1 (#2)

Basic Information

Formula
Sr4Ce2SbPdO12
Alex-ID
agm011236697
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
297.12
ų
Cell a
5.8782
Å
Cell b
6.0182
Å
Cell c
10.2414
Å
α angle
89.29
°
β angle
107.32
°
γ angle
119.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Ce2SbPdO12
Sr
4.00 · 20.0%
Ce
2.00 · 10.0%
Sb
1.00 · 5.0%
Pd
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-2.9260
eV/atom
Corrected total energy
-145.9600
eV
Raw total energy
-137.5325
eV

Electronic Structure

Indirect band gap
0.4262
eV
Direct band gap
0.5452
eV
DOS at Fermi level
-0.0108
Total magnetisation
1.0243
μB

Additional Information

Prototype ID

ABC2D4E12_49_spg12

Decomposition

Sr4PdO6 Sr2Sb2O7 Sr2CeO4 CeO2 SrPd3O4

Computed at

2025-02-20 07:25:25

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011236697).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011236697
data_agm011236697
_cell_length_a     5.87816
_cell_length_b     6.01815
_cell_length_c     10.24139
_cell_angle_alpha  89.28526
_cell_angle_beta   107.31991
_cell_angle_gamma  119.48666
_cell_volume       297.12473
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.24690 0.35018 0.15075 1.00000
  Sr2 Sr 0.23355 0.87069 0.60501 1.00000
  Sr3 Sr 0.76645 0.12931 0.39499 1.00000
  Sr4 Sr 0.75310 0.64982 0.84925 1.00000
  Ce1 Ce 0.98088 0.72613 0.24385 1.00000
  Ce2 Ce 0.01912 0.27387 0.75615 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  O1 O 0.17592 0.10482 0.36205 1.00000
  O2 O 0.22173 0.70378 0.84471 1.00000
  O3 O 0.77827 0.29622 0.15529 1.00000
  O4 O 0.82408 0.89518 0.63795 1.00000
  O5 O 0.20115 0.89694 0.08666 1.00000
  O6 O 0.24427 0.44336 0.61098 1.00000
  O7 O 0.75573 0.55664 0.38902 1.00000
  O8 O 0.79885 0.10306 0.91334 1.00000
  O9 O 0.33153 0.68479 0.36840 1.00000
  O10 O 0.37765 0.23195 0.89540 1.00000
  O11 O 0.62235 0.76805 0.10460 1.00000
  O12 O 0.66847 0.31521 0.63160 1.00000
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